(7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione

C21H22N2O2 — CID 101469319

IUPAC(7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione
SMILESCc1ccc(N2C(=O)[C@@H]3c4cc(C)[nH]c4C4CCCC4[C@@H]3C2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-11-6-8-13(9-7-11)23-20(24)17-14-4-3-5-15(14)19-16(10-12(2)22-19)18(17)21(23)25/h6-10,14-15,17-18,22H,3-5H2,1-2H3/t14?,15?,17-,18+/m0/s1
InChIKeySDMQWBCBDBGUDP-MUDYYLEHSA-N
MW334.42 g/mol
LogP3.80
Rot. Bonds1

About (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione

(7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione (PubChem CID 101469319) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione.

Molecular Properties

Compound Name(7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione
PubChem CID101469319
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione
SMILESCc1ccc(N2C(=O)[C@@H]3c4cc(C)[nH]c4C4CCCC4[C@@H]3C2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-11-6-8-13(9-7-11)23-20(24)17-14-4-3-5-15(14)19-16(10-12(2)22-19)18(17)21(23)25/h6-10,14-15,17-18,22H,3-5H2,1-2H3/t14?,15?,17-,18+/m0/s1
InChIKeySDMQWBCBDBGUDP-MUDYYLEHSA-N
XLogP3.80
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione?
The IUPAC name of (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione (CID 101469319) is (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione.
What is the SMILES notation for (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione?
The canonical SMILES for (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione is Cc1ccc(N2C(=O)[C@@H]3c4cc(C)[nH]c4C4CCCC4[C@@H]3C2=O)cc1.
What is the InChIKey of (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione?
The InChIKey is SDMQWBCBDBGUDP-MUDYYLEHSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-11-6-8-13(9-7-11)23-20(24)17-14-4-3-5-15(14)19-16(10-12(2)22-19)18(17)21(23)25/h6-10,14-15,17-18,22H,3-5H2,1-2H3/t14?,15?,17-,18+/m0/s1.
What are the key properties of (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione?
(7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione has a molecular weight of 334.42 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-4-methyl-9-(4-methylphenyl)-3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4-diene-8,10-dione is sourced from PubChem (CID 101469319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).